[2-(3-chlorophenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-yl] benzoate

C35H32ClNO3S — CID 19600521

About [2-(3-chlorophenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-yl] benzoate

[2-(3-chlorophenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-yl] benzoate (PubChem CID 19600521) has the molecular formula C35H32ClNO3S and a molecular weight of 582.17 g/mol. Its IUPAC name is [2-(3-chlorophenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-yl] benzoate.

Molecular Properties

• Compound Name: [2-(3-chlorophenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-yl] benzoate
• PubChem CID: 19600521
• Molecular Formula: C35H32ClNO3S
• Molecular Weight: 582.17 g/mol
• Exact Mass: 581.18
• IUPAC Name: [2-(3-chlorophenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-yl] benzoate
• SMILES: O=C(Oc1ccc2c(Cc3ccc(OCCN4CCCCC4)cc3)c(-c3cccc(Cl)c3)sc2c1)c1ccccc1
• InChI: InChI=1S/C35H32ClNO3S/c36-28-11-7-10-27(23-28)34-32(22-25-12-14-29(15-13-25)39-21-20-37-18-5-2-6-19-37)31-17-16-30(24-33(31)41-34)40-35(38)26-8-3-1-4-9-26/h1,3-4,7-17,23-24H,2,5-6,18-22H2
• InChIKey: RUYZXDFFSBYVAT-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.17
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3-chlorophenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-yl] benzoate?

The IUPAC name of [2-(3-chlorophenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-yl] benzoate (CID 19600521) is [2-(3-chlorophenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-yl] benzoate.

What is the SMILES notation for [2-(3-chlorophenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-yl] benzoate?

The canonical SMILES for [2-(3-chlorophenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-yl] benzoate is O=C(Oc1ccc2c(Cc3ccc(OCCN4CCCCC4)cc3)c(-c3cccc(Cl)c3)sc2c1)c1ccccc1.

What is the InChIKey of [2-(3-chlorophenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-yl] benzoate?

The InChIKey is RUYZXDFFSBYVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClNO3S/c36-28-11-7-10-27(23-28)34-32(22-25-12-14-29(15-13-25)39-21-20-37-18-5-2-6-19-37)31-17-16-30(24-33(31)41-34)40-35(38)26-8-3-1-4-9-26/h1,3-4,7-17,23-24H,2,5-6,18-22H2.

What are the key properties of [2-(3-chlorophenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-yl] benzoate?

[2-(3-chlorophenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-yl] benzoate has a molecular weight of 582.17 g/mol, XLogP of 8.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-chlorophenyl)-3-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-yl] benzoate is sourced from PubChem (CID 19600521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).